Adsorption of ascorbic acid on the C60 fullerene

Area of Science:

• Computational Chemistry
• Materials Science
• Nanotechnology

Background:

• Fullerenes like C60 are potent antioxidants but can exhibit toxicity.
• Ascorbic acid (AsA) is a vital antioxidant with therapeutic potential.

Purpose of the Study:

• To investigate the adsorption of ascorbic acid (AsA) on C60 fullerene.
• To determine the feasibility and energetics of noncovalent functionalization of C60 with AsA.
• To explore potential therapeutic applications of the AsA-C60 complex.

Main Methods:

• Classical molecular mechanics for exploring configurations.
• Density Functional Theory (DFT) with LDA and GGA functionals for optimization and energy calculations.
• Hirshfeld population analysis for electron transfer investigation.

Main Results:

• Identified stable noncovalent adsorption configurations of AsA on C60.
• Calculated adsorption energies ranging from -0.54 to -0.10 eV.
• Determined that AsA generally acts as an electron acceptor from C60.

Conclusions:

• Noncovalent functionalization of C60 with AsA is feasible.
• The AsA-C60 complex may mitigate C60-induced oxidative damage and toxicity.
• Potential therapeutic strategies for Parkinson's disease treatment by combining AsA-C60 with levodopa.